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Pr2Nd2Tm2Mg

Alexandria ALEX

Alex-ID: agm017378289 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nd2Tm2Mg
Alex-ID
agm017378289
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.74
ų
Cell a
17.2082
Å
Cell b
17.2082
Å
Cell c
17.2082
Å
α angle
167.79
°
β angle
167.79
°
γ angle
17.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Tm2Mg
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Tm
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.0047
eV/atom
Corrected total energy
-29.6835
eV
Raw total energy
-29.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.1627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

PrNd2 NdTm2 PrNdMg2 Pr

Computed at

2025-05-20 08:16:38

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017378289).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017378289
data_agm017378289
_cell_length_a     17.20817
_cell_length_b     17.20817
_cell_length_c     17.20817
_cell_angle_alpha  167.79487
_cell_angle_beta   167.79487
_cell_angle_gamma  17.29362
_cell_volume       227.73871
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.06588 0.06588 0.00000 1.00000
  Pr2 Pr 0.93412 0.93412 0.00000 1.00000
  Nd1 Nd 0.21236 0.21236 0.00000 1.00000
  Nd2 Nd 0.78764 0.78764 0.00000 1.00000
  Tm1 Tm 0.36138 0.36138 0.00000 1.00000
  Tm2 Tm 0.63862 0.63862 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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